CID 99903

35994-55-9

Structural Information

Molecular Formula
C21H20O7
SMILES
CC(C1(CCC2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O)O
InChI
InChI=1S/C21H20O7/c1-9(22)21(27)7-6-10-12(8-21)19(25)15-16(17(10)23)20(26)14-11(18(15)24)4-3-5-13(14)28-2/h3-5,9,22-23,25,27H,6-8H2,1-2H3
InChIKey
FCGIQQFXNIJXMK-UHFFFAOYSA-N
Compound name
6,9,11-trihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

384.1209 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12818 185.7
[M+Na]+ 407.11012 194.1
[M-H]- 383.11362 187.0
[M+NH4]+ 402.15472 200.0
[M+K]+ 423.08406 190.2
[M+H-H2O]+ 367.11816 179.2
[M+HCOO]- 429.11910 194.8
[M+CH3COO]- 443.13475 217.5
[M+Na-2H]- 405.09557 187.8
[M]+ 384.12035 186.3
[M]- 384.12145 186.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe